(1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one

C28H30O3 — CID 139069107

IUPAC(1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
SMILESC=CCC12OC3(O[C@@]4(CC=C)[C@@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@H]4[C@@H]71)[C@@H]52)[C@H]1[C@@H]2C[C@@H]4[C@H]1C(=O)[C@H]1[C@@H]4[C@H]2[C@H]13
InChIInChI=1S/C28H30O3/c1-3-5-26-20-11-8-12-16-15(11)23(26)24(16)27(6-4-2,21(12)20)31-28(30-26)19-10-7-9-13-14(10)22(28)18(13)25(29)17(9)19/h3-4,9-24H,1-2,5-8H2/t9-,10+,11-,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,23-,24+,26-,27?,28?/m0/s1
InChIKeyXFMFQWDAHZVRBH-RAUCRTPZSA-N
MW414.55 g/mol
LogP3.70
Rot. Bonds4

About (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one

(1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one (PubChem CID 139069107) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one.

Molecular Properties

Compound Name(1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
PubChem CID139069107
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name(1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
SMILESC=CCC12OC3(O[C@@]4(CC=C)[C@@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@H]4[C@@H]71)[C@@H]52)[C@H]1[C@@H]2C[C@@H]4[C@H]1C(=O)[C@H]1[C@@H]4[C@H]2[C@H]13
InChIInChI=1S/C28H30O3/c1-3-5-26-20-11-8-12-16-15(11)23(26)24(16)27(6-4-2,21(12)20)31-28(30-26)19-10-7-9-13-14(10)22(28)18(13)25(29)17(9)19/h3-4,9-24H,1-2,5-8H2/t9-,10+,11-,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,23-,24+,26-,27?,28?/m0/s1
InChIKeyXFMFQWDAHZVRBH-RAUCRTPZSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one?
The IUPAC name of (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one (CID 139069107) is (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one.
What is the SMILES notation for (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one?
The canonical SMILES for (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one is C=CCC12OC3(O[C@@]4(CC=C)[C@@H]5[C@H]6C[C@H]([C@@H]7[C@H]6[C@H]4[C@@H]71)[C@@H]52)[C@H]1[C@@H]2C[C@@H]4[C@H]1C(=O)[C@H]1[C@@H]4[C@H]2[C@H]13.
What is the InChIKey of (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one?
The InChIKey is XFMFQWDAHZVRBH-RAUCRTPZSA-N. The full InChI is InChI=1S/C28H30O3/c1-3-5-26-20-11-8-12-16-15(11)23(26)24(16)27(6-4-2,21(12)20)31-28(30-26)19-10-7-9-13-14(10)22(28)18(13)25(29)17(9)19/h3-4,9-24H,1-2,5-8H2/t9-,10+,11-,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,23-,24+,26-,27?,28?/m0/s1.
What are the key properties of (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one?
(1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one has a molecular weight of 414.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,2R,2'S,3R,3'S,4R,5'R,6'R,7'R,8S,9R,9'S,10S,10'R,11R,13S,14S)-4,8-bis(prop-2-enyl)spiro[5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one is sourced from PubChem (CID 139069107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).