(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

C17H22O5 — CID 127035630

IUPAC(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC=C(C)[C@@H]1C[C@H](O)[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1
InChIInChI=1S/C17H22O5/c1-8(2)9-5-13(18)16(3)11(9)4-10-14(22-16)12-6-17(20,7-21-12)15(10)19/h9,11-13,18,20H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1
InChIKeyIGDRQSDOUVIHQM-VMEHZNMRSA-N
MW306.36 g/mol
LogP1.10
Rot. Bonds1

About (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (PubChem CID 127035630) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.

Molecular Properties

Compound Name(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
PubChem CID127035630
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC=C(C)[C@@H]1C[C@H](O)[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1
InChIInChI=1S/C17H22O5/c1-8(2)9-5-13(18)16(3)11(9)4-10-14(22-16)12-6-17(20,7-21-12)15(10)19/h9,11-13,18,20H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1
InChIKeyIGDRQSDOUVIHQM-VMEHZNMRSA-N
XLogP1.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one with MolForge

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Related Compounds

(1R,4S,7S,8R,12S)-12-hydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
CID 102054597
12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
CID 163075125
(1S,2S,4R,5S)-1-methyl-4-prop-1-en-2-ylbicyclo[3.1.0]hexan-2-ol
CID 130990108
(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
CID 101334318
(1S,3S,4S,6S,7R)-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
CID 46886737
7-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 78173699
7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
CID 535523
(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one
CID 122374715
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
CID 125181476
[(1S,3S,4R,8aS)-4-hydroxy-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 163017604

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The IUPAC name of (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (CID 127035630) is (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.
What is the SMILES notation for (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The canonical SMILES for (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1.
What is the InChIKey of (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The InChIKey is IGDRQSDOUVIHQM-VMEHZNMRSA-N. The full InChI is InChI=1S/C17H22O5/c1-8(2)9-5-13(18)16(3)11(9)4-10-14(22-16)12-6-17(20,7-21-12)15(10)19/h9,11-13,18,20H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1.
What are the key properties of (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one has a molecular weight of 306.36 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is sourced from PubChem (CID 127035630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).