(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde

C21H30O4 — CID 146001242

IUPAC(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
SMILESCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C(C=O)C[C@H]12
InChIInChI=1S/C21H30O4/c1-13-6-8-21(4)14(2)16(12-22)10-17(21)20(13,3)9-7-15-11-18(23)25-19(15)24-5/h11-13,17,19H,6-10H2,1-5H3/t13-,17-,19-,20+,21+/m1/s1
InChIKeyHCRYUHHUNQNHBK-MRCDGREHSA-N
MW346.47 g/mol
LogP4.20
Rot. Bonds5

About (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde

(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde (PubChem CID 146001242) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde.

Molecular Properties

Compound Name(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
PubChem CID146001242
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
SMILESCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C(C=O)C[C@H]12
InChIInChI=1S/C21H30O4/c1-13-6-8-21(4)14(2)16(12-22)10-17(21)20(13,3)9-7-15-11-18(23)25-19(15)24-5/h11-13,17,19H,6-10H2,1-5H3/t13-,17-,19-,20+,21+/m1/s1
InChIKeyHCRYUHHUNQNHBK-MRCDGREHSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde?
The IUPAC name of (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde (CID 146001242) is (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde.
What is the SMILES notation for (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde?
The canonical SMILES for (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde is CO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C(C=O)C[C@H]12.
What is the InChIKey of (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde?
The InChIKey is HCRYUHHUNQNHBK-MRCDGREHSA-N. The full InChI is InChI=1S/C21H30O4/c1-13-6-8-21(4)14(2)16(12-22)10-17(21)20(13,3)9-7-15-11-18(23)25-19(15)24-5/h11-13,17,19H,6-10H2,1-5H3/t13-,17-,19-,20+,21+/m1/s1.
What are the key properties of (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde?
(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde has a molecular weight of 346.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde is sourced from PubChem (CID 146001242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).