(5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

C16H18O3 — CID 10539141

IUPAC(5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESC=C(C)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1
InChIInChI=1S/C16H18O3/c1-9(2)11-4-5-12-7-13-15(19-14(12)8-11)6-10(3)18-16(13)17/h6-7,11,14H,1,4-5,8H2,2-3H3/t11-,14-/m0/s1
InChIKeyGRYISIULMJKOLF-FZMZJTMJSA-N
MW258.32 g/mol
LogP3.47
Rot. Bonds1

About (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

(5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 10539141) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID10539141
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESC=C(C)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1
InChIInChI=1S/C16H18O3/c1-9(2)11-4-5-12-7-13-15(19-14(12)8-11)6-10(3)18-16(13)17/h6-7,11,14H,1,4-5,8H2,2-3H3/t11-,14-/m0/s1
InChIKeyGRYISIULMJKOLF-FZMZJTMJSA-N
XLogP3.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Dehydromonacolin K
CID 71315317
7-methyl-2-(2-methylpropyl)-3-propan-2-yl-2H-pyrano[3,2-c]pyran-5-one
CID 16721139
[(4aR,5R,6S,7R)-3,4a,5,7-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 9972159
(4aR*,5R*,6S*)-6-Acetoxy-4a,5,6,7-tetrahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-2(4H)-one
CID 10517454
[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896037
[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896038
[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896039
[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896040
3,5a,9,9-tetramethyl-7,8-dihydro-6H-pyrano[4,3-b]chromen-1-one
CID 44431103
7-methyl-2-octyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431107
3,5a-Dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one
CID 44431109
Coralloidin A
CID 184529

Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 10539141) is (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is C=C(C)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1.
What is the InChIKey of (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is GRYISIULMJKOLF-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H18O3/c1-9(2)11-4-5-12-7-13-15(19-14(12)8-11)6-10(3)18-16(13)17/h6-7,11,14H,1,4-5,8H2,2-3H3/t11-,14-/m0/s1.
What are the key properties of (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 258.32 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-3-methyl-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 10539141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).